gfn0-xTB and parallel DFT-D4 (cp2k#3765)

hfp · Nov 8, 2024 · 8e5fe44 · 8e5fe44
1 parent b5a5e3a
commit 8e5fe44
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Showing 129 changed files with 61,338 additions and 3,013 deletions.
diff --git a/data/xTB0_parameters b/data/xTB0_parameters
diff --git a/data/xTB1_parameters b/data/xTB1_parameters
diff --git a/data/xTB_parameters b/data/xTB_parameters
diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt
@@ -131,6 +131,9 @@ list(
   dm_ls_scf_types.F
   domain_submatrix_methods.F
   domain_submatrix_types.F
+  eeq_data.F
+  eeq_input.F
+  eeq_method.F
   ec_efield_local.F
   ec_environment.F
   ec_env_types.F
@@ -839,10 +842,15 @@ list(
   xas_tp_scf.F
   xray_diffraction.F
   xtb_coulomb.F
+  xtb_eeq.F
   xtb_ehess.F
   xtb_ehess_force.F
+  xtb_hcore.F
+  xtb_hab_force.F
+  xtb_ks_matrix.F
   xtb_matrices.F
   xtb_parameters.F
+  xtb_potentials.F
   xtb_types.F)
 
 list(

diff --git a/src/common/bibliography.F b/src/common/bibliography.F
@@ -86,7 +86,7 @@ MODULE bibliography
                             Mattiat2022, Belleflamme2023, Knizia2013, Musaelian2023, Eriksen2020, &
                             Bussy2023, Bussy2024, Wang2018, Zeng2023, Graml2024, Solca2024, &
                             Caldeweyher2017, Caldeweyher2019, Caldeweyher2020, Freeman1977, Gruneis2009, &
-                            Stein2022, Stein2024, &
+                            Stein2022, Stein2024, Pracht2019, &
                             Blase2018, Blase2020, Bruneval2015, Golze2019, Gui2018, Jacquemin2017, Liu2020, &
                             Sander2015, Schreiber2008, vanSetten2015, Setyawan2010, Ahart2024
 
@@ -1884,6 +1884,12 @@ SUBROUTINE add_all_references()
                          source="J. Chem. Theory Comput.", volume="20", pages="6772-6780", &
                          year=2024, doi="10.1021/acs.jctc.4c00371")
 
+      CALL add_reference(key=Pracht2019, &
+                         authors=s2a("P. Pracht", "E. Caldeweyher", "S. Ehlert", "S. Grimme"), &
+                         title="A Robust Non-Self-Consistent Tight-Binding Quantum Chemistry Method for large Molecules", &
+                         source="ChemRxiv", volume="", pages="", &
+                         year=2019, doi="10.26434/chemrxiv.8326202.v1")
+
    END SUBROUTINE add_all_references
 
 END MODULE bibliography
diff --git a/src/cp_control_types.F b/src/cp_control_types.F
@@ -12,6 +12,7 @@
 MODULE cp_control_types
    USE cp_fm_types,                     ONLY: cp_fm_release,&
                                               cp_fm_type
+   USE eeq_input,                       ONLY: eeq_solver_type
    USE input_constants,                 ONLY: do_full_density,&
                                               rtp_bse_ham_G0W0,&
                                               rtp_method_tddft
@@ -132,12 +133,15 @@ MODULE cp_control_types
 ! \brief Control parameters for xTB calculations
 ! **************************************************************************************************
    TYPE xtb_control_type
+      !
+      INTEGER                              :: gfn_type = 1
       !
       LOGICAL                              :: do_ewald = .FALSE.
       !
       INTEGER                              :: sto_ng = 0
       INTEGER                              :: h_sto_ng = 0
       !
+      INTEGER                              :: vdw_type = -1
       CHARACTER(LEN=default_path_length)   :: parameter_file_path = ""
       CHARACTER(LEN=default_path_length)   :: parameter_file_name = ""
       !
@@ -151,15 +155,17 @@ MODULE cp_control_types
       REAL(KIND=dp)                        :: kg = 0.0_dp, kf = 0.0_dp
       REAL(KIND=dp)                        :: kcns = 0.0_dp, kcnp = 0.0_dp, kcnd = 0.0_dp
       REAL(KIND=dp)                        :: ken = 0.0_dp
+      REAL(KIND=dp)                        :: ksen = 0.0_dp, kpen = 0.0_dp, kden = 0.0_dp
+      REAL(KIND=dp)                        :: ben = 0.0_dp
       REAL(KIND=dp)                        :: kxr = 0.0_dp, kx2 = 0.0_dp
+      REAL(KIND=dp)                        :: enscale = 0.0_dp
       !
       LOGICAL                              :: xb_interaction = .FALSE.
       LOGICAL                              :: do_nonbonded = .FALSE.
       LOGICAL                              :: coulomb_interaction = .FALSE.
       LOGICAL                              :: coulomb_lr = .FALSE.
       LOGICAL                              :: tb3_interaction = .FALSE.
       LOGICAL                              :: check_atomic_charges = .FALSE.
-      LOGICAL                              :: old_coulomb_damping = .FALSE.
       !
       REAL(KIND=dp)                        :: xb_radius = 0.0_dp
       REAL(KIND=dp)                        :: coulomb_sr_cut = 0.0_dp
@@ -172,6 +178,17 @@ MODULE cp_control_types
       REAL, DIMENSION(:), POINTER          :: kab_vals => NULL()
       !
       TYPE(pair_potential_p_type), POINTER :: nonbonded => NULL()
+      REAL(KIND=dp)                        :: eps_pair = 0.0_dp
+      REAL(KIND=dp), DIMENSION(:, :), &
+         POINTER                           :: rcpair => NULL()
+      !
+      ! SRB terms
+      REAL(KIND=dp)                        :: ksrb = 0.0_dp, esrb = 0.0_dp, gscal = 0.0_dp
+      REAL(KIND=dp)                        :: c1srb = 0.0_dp, c2srb = 0.0_dp, shift = 0.0_dp
+      !
+      ! EN shift in EEQ (molecular=1 or crystaline=2)
+      INTEGER                              :: enshift_type = 1
+      TYPE(eeq_solver_type)                :: eeq_sparam ! parameters for EEQ solver
    END TYPE xtb_control_type
 
 ! **************************************************************************************************
@@ -1072,6 +1089,7 @@ SUBROUTINE xtb_control_create(xtb_control)
       NULLIFY (xtb_control%kab_vals)
       NULLIFY (xtb_control%kab_types)
       NULLIFY (xtb_control%nonbonded)
+      NULLIFY (xtb_control%rcpair)
 
    END SUBROUTINE xtb_control_create
 
@@ -1092,6 +1110,9 @@ SUBROUTINE xtb_control_release(xtb_control)
          IF (ASSOCIATED(xtb_control%kab_types)) THEN
             DEALLOCATE (xtb_control%kab_types)
          END IF
+         IF (ASSOCIATED(xtb_control%rcpair)) THEN
+            DEALLOCATE (xtb_control%rcpair)
+         END IF
          IF (ASSOCIATED(xtb_control%nonbonded)) THEN
             CALL pair_potential_p_release(xtb_control%nonbonded)
          END IF